3-but-2-enyl-2,4,6-trifluorobenzoic acid

C11H9F3O2 — CID 173080788

IUPAC3-but-2-enyl-2,4,6-trifluorobenzoic acid
SMILESCC=CCc1c(F)cc(F)c(C(=O)O)c1F
InChIInChI=1S/C11H9F3O2/c1-2-3-4-6-7(12)5-8(13)9(10(6)14)11(15)16/h2-3,5H,4H2,1H3,(H,15,16)
InChIKeyIAVUSPSLQXBXKK-UHFFFAOYSA-N
MW230.18 g/mol
LogP2.92
Rot. Bonds3

About 3-but-2-enyl-2,4,6-trifluorobenzoic acid

3-but-2-enyl-2,4,6-trifluorobenzoic acid (PubChem CID 173080788) has the molecular formula C11H9F3O2 and a molecular weight of 230.18 g/mol. Its IUPAC name is 3-but-2-enyl-2,4,6-trifluorobenzoic acid.

Molecular Properties

Compound Name3-but-2-enyl-2,4,6-trifluorobenzoic acid
PubChem CID173080788
Molecular FormulaC11H9F3O2
Molecular Weight230.18 g/mol
Exact Mass230.06
IUPAC Name3-but-2-enyl-2,4,6-trifluorobenzoic acid
SMILESCC=CCc1c(F)cc(F)c(C(=O)O)c1F
InChIInChI=1S/C11H9F3O2/c1-2-3-4-6-7(12)5-8(13)9(10(6)14)11(15)16/h2-3,5H,4H2,1H3,(H,15,16)
InChIKeyIAVUSPSLQXBXKK-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-enyl-2,4,6-trifluorobenzoic acid?
The IUPAC name of 3-but-2-enyl-2,4,6-trifluorobenzoic acid (CID 173080788) is 3-but-2-enyl-2,4,6-trifluorobenzoic acid.
What is the SMILES notation for 3-but-2-enyl-2,4,6-trifluorobenzoic acid?
The canonical SMILES for 3-but-2-enyl-2,4,6-trifluorobenzoic acid is CC=CCc1c(F)cc(F)c(C(=O)O)c1F.
What is the InChIKey of 3-but-2-enyl-2,4,6-trifluorobenzoic acid?
The InChIKey is IAVUSPSLQXBXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c1-2-3-4-6-7(12)5-8(13)9(10(6)14)11(15)16/h2-3,5H,4H2,1H3,(H,15,16).
What are the key properties of 3-but-2-enyl-2,4,6-trifluorobenzoic acid?
3-but-2-enyl-2,4,6-trifluorobenzoic acid has a molecular weight of 230.18 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-2,4,6-trifluorobenzoic acid is sourced from PubChem (CID 173080788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).